3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C14H23N3O2S — CID 103467038

IUPAC3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CSC3CCCCC3)no2)C1
InChIInChI=1S/C14H23N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h10-12,15H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyYMHQDRJCEGHNQA-CMPLNLGQSA-N
MW297.42 g/mol
LogP2.68
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467038) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467038
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CSC3CCCCC3)no2)C1
InChIInChI=1S/C14H23N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h10-12,15H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyYMHQDRJCEGHNQA-CMPLNLGQSA-N
XLogP2.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
5-(azetidin-3-yl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 79316568
5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142036
3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467055
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467171
3-(cyclopentylsulfanylmethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911863
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
3-(1-methoxycyclohexyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467146
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
4-[[5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43101745
3-(1-ethoxycyclohexyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 116741896

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467038) is 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(CSC3CCCCC3)no2)C1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is YMHQDRJCEGHNQA-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h10-12,15H,2-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 297.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).